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Title: Materials Data on Ta4AlN3 by Materials Project

Abstract

Ta4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six N atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.18 Å) and three longer (2.23 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ta–Al bond lengths are 2.83 Å. All Ta–N bond lengths are 2.20 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°.

Publication Date:
Other Number(s):
mp-1105475
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ta4AlN3; Al-N-Ta
OSTI Identifier:
1757487
DOI:
https://doi.org/10.17188/1757487

Citation Formats

The Materials Project. Materials Data on Ta4AlN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757487.
The Materials Project. Materials Data on Ta4AlN3 by Materials Project. United States. doi:https://doi.org/10.17188/1757487
The Materials Project. 2020. "Materials Data on Ta4AlN3 by Materials Project". United States. doi:https://doi.org/10.17188/1757487. https://www.osti.gov/servlets/purl/1757487. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757487,
title = {Materials Data on Ta4AlN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six N atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.18 Å) and three longer (2.23 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ta–Al bond lengths are 2.83 Å. All Ta–N bond lengths are 2.20 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1757487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}